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First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin

Authors: Joëlle Mérgola-Greef; Bruce F. Milne

Ref.: Sociedade Portuguesa de Química, 15º Encontro Nacional de Química Física, online. (2023)

Abstract: Real-space self-interaction corrected (time-dependent) density functional theory has been used to investigate the ground-state electronic structure and optical absorption profiles of a series of linear oligomers (with n = 1–10) inspired by the macrocyclic natural product telomestatin (Figure 1). Length-dependent development of plasmonic excitations in the UV region is seen in the neutral species which is augmented by polaron-type absorption in the IR when the chains are doped with an additional electron/hole. Combined with a lack of absorption in the visible region this suggests these oligomers as good candidates for applications such as transparent antennae in dye-sensitised solar energy collection materials.